Molecule card · MolClass #17468

3054836

3054836: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 17468
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNc3nc(nc2c3(ncn2(C(C)C)))N(CCO)CCO
Standard InChI: InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c3nc[nH]c13

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00459#810
LOPAC 01191#1021
1214-39-7#3359
160355#9636
583#16162

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.715; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3054836